[4-(trityloxymethyl)cyclohexyl] methanesulfonate

C27H30O4S — CID 86613011

IUPAC[4-(trityloxymethyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30O4S/c1-32(28,29)31-26-19-17-22(18-20-26)21-30-27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,22,26H,17-21H2,1H3
InChIKeyOECQXCXUNQCEPT-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.53
Rot. Bonds8

About [4-(trityloxymethyl)cyclohexyl] methanesulfonate

[4-(trityloxymethyl)cyclohexyl] methanesulfonate (PubChem CID 86613011) has the molecular formula C27H30O4S and a molecular weight of 450.60 g/mol. Its IUPAC name is [4-(trityloxymethyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(trityloxymethyl)cyclohexyl] methanesulfonate
PubChem CID86613011
Molecular FormulaC27H30O4S
Molecular Weight450.60 g/mol
Exact Mass450.19
IUPAC Name[4-(trityloxymethyl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30O4S/c1-32(28,29)31-26-19-17-22(18-20-26)21-30-27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,22,26H,17-21H2,1H3
InChIKeyOECQXCXUNQCEPT-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(trityloxymethyl)cyclobutan-1-ol
CID 14796870
tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate
CID 71474953
(4-butylcyclohexyl) methanesulfonate
CID 118246172
[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
CID 175850042
[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 14752962
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 99653129
1-ethyl-5-(trityloxymethyl)pyrrolidin-2-one
CID 67461366
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
2-methylidene-3-(trityloxymethyl)cyclopentan-1-ol
CID 141267645
(3aS,4S,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11292903
(5R)-1-amino-5-(trityloxymethyl)pyrrolidin-2-one
CID 95387074
(2S,3R,4R,5R)-2-methoxy-3,4-bis(methylsulfonyl)-5-(trityloxymethyl)oxolane-3,4-diol
CID 20653471

Frequently Asked Questions

What is the IUPAC name of [4-(trityloxymethyl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(trityloxymethyl)cyclohexyl] methanesulfonate (CID 86613011) is [4-(trityloxymethyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(trityloxymethyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(trityloxymethyl)cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [4-(trityloxymethyl)cyclohexyl] methanesulfonate?
The InChIKey is OECQXCXUNQCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4S/c1-32(28,29)31-26-19-17-22(18-20-26)21-30-27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,22,26H,17-21H2,1H3.
What are the key properties of [4-(trityloxymethyl)cyclohexyl] methanesulfonate?
[4-(trityloxymethyl)cyclohexyl] methanesulfonate has a molecular weight of 450.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trityloxymethyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 86613011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).